1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone

C29H38O3 — CID 46193475

IUPAC1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@@H](C)CCC4)C[C@H]2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C29H38O3/c1-16-9-7-11-21-13-25-27(18(3)26(16)21)19(4)28(32-25)31-24-14-22-12-8-10-17(2)29(22,6)15-23(24)20(5)30/h13,16-17,22H,7-12,14-15H2,1-6H3/t16-,17-,22+,29+/m0/s1
InChIKeyUGDVDUDNGSZKIS-HRVVTOCWSA-N
MW434.62 g/mol
LogP7.95
Rot. Bonds3

About 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone

1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone (PubChem CID 46193475) has the molecular formula C29H38O3 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
PubChem CID46193475
Molecular FormulaC29H38O3
Molecular Weight434.62 g/mol
Exact Mass434.28
IUPAC Name1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone
SMILESCC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@@H](C)CCC4)C[C@H]2CCC[C@H](C)[C@@]2(C)C1
InChIInChI=1S/C29H38O3/c1-16-9-7-11-21-13-25-27(18(3)26(16)21)19(4)28(32-25)31-24-14-22-12-8-10-17(2)29(22,6)15-23(24)20(5)30/h13,16-17,22H,7-12,14-15H2,1-6H3/t16-,17-,22+,29+/m0/s1
InChIKeyUGDVDUDNGSZKIS-HRVVTOCWSA-N
XLogP7.95
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The IUPAC name of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone (CID 46193475) is 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The canonical SMILES for 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone is CC(=O)C1=C(Oc2oc3cc4c(c(C)c3c2C)[C@@H](C)CCC4)C[C@H]2CCC[C@H](C)[C@@]2(C)C1.
What is the InChIKey of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
The InChIKey is UGDVDUDNGSZKIS-HRVVTOCWSA-N. The full InChI is InChI=1S/C29H38O3/c1-16-9-7-11-21-13-25-27(18(3)26(16)21)19(4)28(32-25)31-24-14-22-12-8-10-17(2)29(22,6)15-23(24)20(5)30/h13,16-17,22H,7-12,14-15H2,1-6H3/t16-,17-,22+,29+/m0/s1.
What are the key properties of 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone?
1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone has a molecular weight of 434.62 g/mol, XLogP of 7.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8S,8aR)-8,8a-dimethyl-3-[[(5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl]oxy]-4,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl]ethanone is sourced from PubChem (CID 46193475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).